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	hartrees
Energy at 0K	-132.745005
Energy at 298.15K	-132.747146
HF Energy	-132.745005
Nuclear repulsion energy	59.604998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3419	12.42
2	A'	3481	3368	98.23
3	A'	2239	2166	134.88
4	A'	1641	1587	26.24
5	A'	1084	1049	18.17
6	A'	588	568	166.86
7	A'	494	478	127.49
8	A'	430	416	8.19
9	A"	3617	3499	40.01
10	A"	1196	1157	0.21
11	A"	702	680	39.18
12	A"	366	354	9.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.363	0.000
C2	0.000	0.162	0.000
N3	0.088	-1.184	0.000
H4	-0.037	2.422	0.000
H5	-0.244	-1.640	0.837
H6	-0.244	-1.640	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2011	2.5488	1.0596	3.1252	3.1252
C2	1.2011		1.3486	2.2607	2.0012	2.0012
N3	2.5488	1.3486		3.6083	1.0092	1.0092
H4	1.0596	2.2607	3.6083		4.1521	4.1521
H5	3.1252	2.0012	1.0092	4.1521		1.6744
H6	3.1252	2.0012	1.0092	4.1521	1.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.980	C2	C1	H4	179.510
C2	N3	H5	115.400	C2	N3	H6	115.400
H5	N3	H6	112.106

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-1.428
2	C	1.055
3	N	-0.372
4	H	0.470
5	H	0.138
6	H	0.138

	x	y	z	Total
	-0.961	-1.489	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	3.955	-0.029	0.000
y	-0.029	7.516	0.000
z	0.000	0.000	3.920

<r²>	44.515
(<r²>)^1/2	6.672

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)